(1R,4S)-N-(2,5-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

C17H19F2NO2 — CID 7332383

IUPAC(1R,4S)-N-(2,5-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C(=O)Nc3cc(F)ccc3F)CC[C@]1(C)C(=O)C2
InChIInChI=1S/C17H19F2NO2/c1-15(2)16(3)6-7-17(15,9-13(16)21)14(22)20-12-8-10(18)4-5-11(12)19/h4-5,8H,6-7,9H2,1-3H3,(H,20,22)/t16-,17+/m1/s1
InChIKeyYKHCTGYPQZAKSW-SJORKVTESA-N
MW307.34 g/mol
LogP3.69
Rot. Bonds2

About (1R,4S)-N-(2,5-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

(1R,4S)-N-(2,5-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 7332383) has the molecular formula C17H19F2NO2 and a molecular weight of 307.34 g/mol. Its IUPAC name is (1R,4S)-N-(2,5-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S)-N-(2,5-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID7332383
Molecular FormulaC17H19F2NO2
Molecular Weight307.34 g/mol
Exact Mass307.14
IUPAC Name(1R,4S)-N-(2,5-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C(=O)Nc3cc(F)ccc3F)CC[C@]1(C)C(=O)C2
InChIInChI=1S/C17H19F2NO2/c1-15(2)16(3)6-7-17(15,9-13(16)21)14(22)20-12-8-10(18)4-5-11(12)19/h4-5,8H,6-7,9H2,1-3H3,(H,20,22)/t16-,17+/m1/s1
InChIKeyYKHCTGYPQZAKSW-SJORKVTESA-N
XLogP3.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,4S)-N-(2,5-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Related Compounds

N-(5-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 2945646
(1R,4R)-N-(5-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 50897869
4,7,7-trimethyl-3-oxo-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 4728366
(1R,4S)-N-(2-ethylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 830270
N-(2-methoxy-5-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 2946426
methyl 2-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate
CID 2920895
N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 2928915
(1R,4S)-N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 887118
(1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98138014
(1R,4R)-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 6558835
(1R,4S)-4,7,7-trimethyl-3-oxo-N-quinolin-8-ylbicyclo[2.2.1]heptane-1-carboxamide
CID 887012
N-[(4-chlorophenyl)methyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4861594

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-(2,5-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4S)-N-(2,5-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 7332383) is (1R,4S)-N-(2,5-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4S)-N-(2,5-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4S)-N-(2,5-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@@]2(C(=O)Nc3cc(F)ccc3F)CC[C@]1(C)C(=O)C2.
What is the InChIKey of (1R,4S)-N-(2,5-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is YKHCTGYPQZAKSW-SJORKVTESA-N. The full InChI is InChI=1S/C17H19F2NO2/c1-15(2)16(3)6-7-17(15,9-13(16)21)14(22)20-12-8-10(18)4-5-11(12)19/h4-5,8H,6-7,9H2,1-3H3,(H,20,22)/t16-,17+/m1/s1.
What are the key properties of (1R,4S)-N-(2,5-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
(1R,4S)-N-(2,5-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 307.34 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-(2,5-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 7332383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).